3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole

C22H24FN3O — CID 45242569

IUPAC3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole
SMILESFc1cccc(Cc2noc(CN3CCCC(c4ccccc4)CC3)n2)c1
InChIInChI=1S/C22H24FN3O/c23-20-10-4-6-17(14-20)15-21-24-22(27-25-21)16-26-12-5-9-19(11-13-26)18-7-2-1-3-8-18/h1-4,6-8,10,14,19H,5,9,11-13,15-16H2
InChIKeyCVHMRCUXCBLWTD-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.57
Rot. Bonds5

About 3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole

3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 45242569) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID45242569
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole
SMILESFc1cccc(Cc2noc(CN3CCCC(c4ccccc4)CC3)n2)c1
InChIInChI=1S/C22H24FN3O/c23-20-10-4-6-17(14-20)15-21-24-22(27-25-21)16-26-12-5-9-19(11-13-26)18-7-2-1-3-8-18/h1-4,6-8,10,14,19H,5,9,11-13,15-16H2
InChIKeyCVHMRCUXCBLWTD-UHFFFAOYSA-N
XLogP4.57
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole (CID 45242569) is 3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole is Fc1cccc(Cc2noc(CN3CCCC(c4ccccc4)CC3)n2)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is CVHMRCUXCBLWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c23-20-10-4-6-17(14-20)15-21-24-22(27-25-21)16-26-12-5-9-19(11-13-26)18-7-2-1-3-8-18/h1-4,6-8,10,14,19H,5,9,11-13,15-16H2.
What are the key properties of 3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole?
3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 365.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-5-[(4-phenylazepan-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 45242569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).